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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 00:04:25 UTC

Update Date

2021-09-24 00:04:25 UTC

HMDB ID

HMDB0303189

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Aluminum myristate

Description

aluminium(3+) ion tritetradecanoate belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review very few articles have been published on aluminium(3+) ion tritetradecanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241221272D          

 49 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
    2.1214   -0.2578    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8359    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    0.9797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5517    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2661   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9806    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6951   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4096    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7334   -3.1453    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.0189   -2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0189   -1.9078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3044   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900   -2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8755   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610   -2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4465   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679   -2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969   -2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1258   -2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8403   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5548   -2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2692   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3907   -3.1453    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.1051   -2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1051   -1.9078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8196   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5341   -2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2485   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9630   -2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6775   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3919   -2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1064   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8209   -2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5354   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2498   -2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9643   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6788   -2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3932   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  CHG  4   1   3   2  -1  18  -1  34  -1
M  END

HMDB0303189
     RDKit          3D
Aluminum myristate
130126  0  0  0  0  0  0  0  0999 V2000
   -6.5985    1.3613    1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6742    0.2080    0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3725    0.5982    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5543   -0.6663    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2163   -0.4131   -0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202   -1.7506   -0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1902   -1.6284   -1.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6801   -0.6722   -0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0384   -0.5740   -1.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9029    0.4021   -0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2640    0.5365   -1.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1246    1.4893   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3287    1.0108    1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9900   -0.3173    1.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3118   -1.3526    0.9797 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3499   -0.4587    1.4466 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.4980    0.2499    2.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3350   -0.0542    0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8673   -1.2347    0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4778   -1.1204   -0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2762    0.0284   -1.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8684    0.1132   -1.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282    0.2884   -0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5480    0.3618   -1.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6236    0.5391   -0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9332    0.5947   -1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1371    0.7803   -0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2608   -0.3474    0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4739   -0.2022    1.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7123   -0.2148    0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8410    0.0571    1.3798 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7100   -0.5306   -0.4679 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.3265    1.5949    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8671    0.1721   -0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7326    0.2261   -1.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1810   -1.1342   -1.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6532   -1.8737   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390   -1.1118    0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4177   -0.9026   -0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7666   -0.1379   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3631   -0.8362    1.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121   -0.1406    1.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7982    0.0269    1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8349    0.7093   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655    0.9183   -0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    1.7251    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9183    2.9739    0.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0187    1.2473    1.0790 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Al  0  0  0  0  0 15  0  0  0  0  0  0
   -6.4526    2.1064    0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2896    1.8698    2.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6387    1.0071    1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4150   -0.2767    1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1559   -0.6112    0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8745    1.3353    0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5853    1.0090   -0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490   -1.1252    1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1271   -1.3422   -0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3126    0.0296   -1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6496    0.2883    0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2118   -2.4324   -1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295   -2.0950    0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149   -2.6082   -1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714   -1.1518   -2.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -1.0383    0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2378    0.3475   -0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8909   -0.2346   -2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828   -1.5747   -1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144    1.3941   -0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596    0.0119    0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1115    0.9096   -2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7087   -0.4736   -1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1240    1.5995   -0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6625    2.4955   -0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3587    1.0282    1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9708    1.7591    1.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1277    0.6215    3.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9260   -0.5967    2.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8569    1.1344    1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4656    0.8402    0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3660   -0.2857    1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6020   -1.4012   -0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9386   -2.1362    0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7589   -1.1307    0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2812   -2.0576   -0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4607    0.9856   -0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9444   -0.0608   -2.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    1.0314   -2.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6019   -0.7280   -2.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966    1.2766   -0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8805   -0.4896    0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.2030   -2.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7556   -0.5751   -1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -0.3218    0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4936    1.4915    0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0322   -0.3014   -1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8806    1.4571   -1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005    0.9049   -0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0434    1.7691    0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3170   -1.3126    0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3245   -0.3400    1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4204    0.7383    2.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4320   -1.0248    2.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3999    1.7416   -0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2257    1.8638    1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7270    2.3313   -0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5985   -0.3563    0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7298   -0.3792   -0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1280    0.6499   -2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008    0.8652   -0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4063   -1.0051   -2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0112   -1.7054   -2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1864   -2.8242   -0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4126   -2.0934    0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9935   -0.1320    0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412   -1.6057    1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677   -1.8503   -1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7872   -0.2120   -1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2951    0.8120    0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3671    0.2245   -0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704   -1.9267    0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5272   -0.9318    1.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7339   -0.6702    2.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821    0.8860    2.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851   -1.0000    1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4411    0.6612    1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4405    0.0148   -1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2325    1.6086   -0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7440   -0.0572   -0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1583    1.4504   -1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  2 54  1  0
  3 55  1  0
  3 56  1  0
  4 57  1  0
  4 58  1  0
  5 59  1  0
  5 60  1  0
  6 61  1  0
  6 62  1  0
  7 63  1  0
  7 64  1  0
  8 65  1  0
  8 66  1  0
  9 67  1  0
  9 68  1  0
 10 69  1  0
 10 70  1  0
 11 71  1  0
 11 72  1  0
 12 73  1  0
 12 74  1  0
 13 75  1  0
 13 76  1  0
 17 77  1  0
 17 78  1  0
 17 79  1  0
 18 80  1  0
 18 81  1  0
 19 82  1  0
 19 83  1  0
 20 84  1  0
 20 85  1  0
 21 86  1  0
 21 87  1  0
 22 88  1  0
 22 89  1  0
 23 90  1  0
 23 91  1  0
 24 92  1  0
 24 93  1  0
 25 94  1  0
 25 95  1  0
 26 96  1  0
 26 97  1  0
 27 98  1  0
 27 99  1  0
 28100  1  0
 28101  1  0
 29102  1  0
 29103  1  0
 33104  1  0
 33105  1  0
 33106  1  0
 34107  1  0
 34108  1  0
 35109  1  0
 35110  1  0
 36111  1  0
 36112  1  0
 37113  1  0
 37114  1  0
 38115  1  0
 38116  1  0
 39117  1  0
 39118  1  0
 40119  1  0
 40120  1  0
 41121  1  0
 41122  1  0
 42123  1  0
 42124  1  0
 43125  1  0
 43126  1  0
 44127  1  0
 44128  1  0
 45129  1  0
 45130  1  0
M  CHG  4  16  -1  32  -1  48  -1  49   3
M  END


  Mrv0541 02241221272D          

 49 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
    2.1214   -0.2578    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8359    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    0.9797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5517    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2661   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9806    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6951   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4096    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7334   -3.1453    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.0189   -2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0189   -1.9078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3044   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900   -2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8755   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610   -2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4465   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679   -2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969   -2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1258   -2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8403   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5548   -2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2692   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3907   -3.1453    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.1051   -2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1051   -1.9078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8196   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5341   -2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2485   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9630   -2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6775   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3919   -2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1064   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8209   -2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5354   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2498   -2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9643   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6788   -2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3932   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  CHG  4   1   3   2  -1  18  -1  34  -1
M  END
> <DATABASE_ID>
HMDB0303189

> <DATABASE_NAME>
hmdb

> <SMILES>
[Al+3].CCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/3C14H28O2.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;/h3*2-13H2,1H3,(H,15,16);/q;;;+3/p-3

> <INCHI_KEY>
HSMXEPWDIJUMSS-UHFFFAOYSA-K

> <FORMULA>
C42H81AlO6

> <MOLECULAR_WEIGHT>
709.0705

> <EXACT_MASS>
708.584853765

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.62147968814441

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
aluminium(3+) ion tritetradecanoate

> <ALOGPS_LOGP>
10.55

> <JCHEM_LOGP>
5.367445447666666

> <ALOGPS_LOGS>
-7.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
78.7187

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aluminium(3+) ion trimyristate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303189
     RDKit          3D
Aluminum myristate
130126  0  0  0  0  0  0  0  0999 V2000
   -6.5985    1.3613    1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6742    0.2080    0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3725    0.5982    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5543   -0.6663    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2163   -0.4131   -0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202   -1.7506   -0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1902   -1.6284   -1.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6801   -0.6722   -0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0384   -0.5740   -1.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9029    0.4021   -0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2640    0.5365   -1.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1246    1.4893   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3287    1.0108    1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9900   -0.3173    1.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3118   -1.3526    0.9797 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3499   -0.4587    1.4466 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.4980    0.2499    2.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3350   -0.0542    0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8673   -1.2347    0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4778   -1.1204   -0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2762    0.0284   -1.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8684    0.1132   -1.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282    0.2884   -0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5480    0.3618   -1.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6236    0.5391   -0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9332    0.5947   -1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1371    0.7803   -0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2608   -0.3474    0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4739   -0.2022    1.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7123   -0.2148    0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8410    0.0571    1.3798 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7100   -0.5306   -0.4679 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.3265    1.5949    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8671    0.1721   -0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7326    0.2261   -1.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1810   -1.1342   -1.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6532   -1.8737   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390   -1.1118    0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4177   -0.9026   -0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7666   -0.1379   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3631   -0.8362    1.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121   -0.1406    1.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7982    0.0269    1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8349    0.7093   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655    0.9183   -0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    1.7251    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9183    2.9739    0.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0187    1.2473    1.0790 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Al  0  0  0  0  0 15  0  0  0  0  0  0
   -6.4526    2.1064    0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2896    1.8698    2.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6387    1.0071    1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4150   -0.2767    1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1559   -0.6112    0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8745    1.3353    0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5853    1.0090   -0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490   -1.1252    1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1271   -1.3422   -0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3126    0.0296   -1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6496    0.2883    0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2118   -2.4324   -1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295   -2.0950    0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149   -2.6082   -1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714   -1.1518   -2.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -1.0383    0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2378    0.3475   -0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8909   -0.2346   -2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828   -1.5747   -1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144    1.3941   -0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596    0.0119    0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1115    0.9096   -2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7087   -0.4736   -1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1240    1.5995   -0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6625    2.4955   -0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3587    1.0282    1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9708    1.7591    1.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1277    0.6215    3.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9260   -0.5967    2.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8569    1.1344    1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4656    0.8402    0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3660   -0.2857    1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6020   -1.4012   -0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9386   -2.1362    0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7589   -1.1307    0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2812   -2.0576   -0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4607    0.9856   -0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9444   -0.0608   -2.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    1.0314   -2.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6019   -0.7280   -2.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966    1.2766   -0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8805   -0.4896    0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.2030   -2.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7556   -0.5751   -1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -0.3218    0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4936    1.4915    0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0322   -0.3014   -1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8806    1.4571   -1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005    0.9049   -0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0434    1.7691    0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3170   -1.3126    0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3245   -0.3400    1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4204    0.7383    2.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4320   -1.0248    2.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3999    1.7416   -0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2257    1.8638    1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7270    2.3313   -0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5985   -0.3563    0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7298   -0.3792   -0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1280    0.6499   -2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008    0.8652   -0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4063   -1.0051   -2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0112   -1.7054   -2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1864   -2.8242   -0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4126   -2.0934    0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9935   -0.1320    0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412   -1.6057    1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677   -1.8503   -1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7872   -0.2120   -1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2951    0.8120    0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3671    0.2245   -0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704   -1.9267    0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5272   -0.9318    1.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7339   -0.6702    2.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821    0.8860    2.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851   -1.0000    1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4411    0.6612    1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4405    0.0148   -1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2325    1.6086   -0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7440   -0.0572   -0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1583    1.4504   -1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  2 54  1  0
  3 55  1  0
  3 56  1  0
  4 57  1  0
  4 58  1  0
  5 59  1  0
  5 60  1  0
  6 61  1  0
  6 62  1  0
  7 63  1  0
  7 64  1  0
  8 65  1  0
  8 66  1  0
  9 67  1  0
  9 68  1  0
 10 69  1  0
 10 70  1  0
 11 71  1  0
 11 72  1  0
 12 73  1  0
 12 74  1  0
 13 75  1  0
 13 76  1  0
 17 77  1  0
 17 78  1  0
 17 79  1  0
 18 80  1  0
 18 81  1  0
 19 82  1  0
 19 83  1  0
 20 84  1  0
 20 85  1  0
 21 86  1  0
 21 87  1  0
 22 88  1  0
 22 89  1  0
 23 90  1  0
 23 91  1  0
 24 92  1  0
 24 93  1  0
 25 94  1  0
 25 95  1  0
 26 96  1  0
 26 97  1  0
 27 98  1  0
 27 99  1  0
 28100  1  0
 28101  1  0
 29102  1  0
 29103  1  0
 33104  1  0
 33105  1  0
 33106  1  0
 34107  1  0
 34108  1  0
 35109  1  0
 35110  1  0
 36111  1  0
 36112  1  0
 37113  1  0
 37114  1  0
 38115  1  0
 38116  1  0
 39117  1  0
 39118  1  0
 40119  1  0
 40120  1  0
 41121  1  0
 41122  1  0
 42123  1  0
 42124  1  0
 43125  1  0
 43126  1  0
 44127  1  0
 44128  1  0
 45129  1  0
 45130  1  0
M  CHG  4  16  -1  32  -1  48  -1  49   3
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1 Al   UNK     0       0.000   0.000   0.000  0.00  0.00          Al+3
HETATM    2  O   UNK     0       3.960  -0.481   0.000  0.00  0.00           O-1
HETATM    3  C   UNK     0       5.294   0.289   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.294   1.829   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.627  -0.481   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.961   0.289   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.295  -0.481   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.628   0.289   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.962  -0.481   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.296   0.289   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.629  -0.481   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.963   0.289   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.297  -0.481   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.630   0.289   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.964  -0.481   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.298   0.289   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.631  -0.481   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -8.836  -5.871   0.000  0.00  0.00           O-1
HETATM   19  C   UNK     0      -7.502  -5.101   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -7.502  -3.561   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.168  -5.871   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.835  -5.101   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.501  -5.871   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.167  -5.101   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.833  -5.871   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.500  -5.101   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.834  -5.871   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.168  -5.101   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.501  -5.871   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.835  -5.101   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.169  -5.871   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.502  -5.101   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.836  -5.871   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      13.796  -5.871   0.000  0.00  0.00           O-1
HETATM   35  C   UNK     0      15.130  -5.101   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      15.130  -3.561   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      16.463  -5.871   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.797  -5.101   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      19.131  -5.871   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.464  -5.101   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      21.798  -5.871   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      23.132  -5.101   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      24.465  -5.871   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      25.799  -5.101   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      27.133  -5.871   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      28.466  -5.101   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      29.800  -5.871   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      31.134  -5.101   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      32.467  -5.871   0.000  0.00  0.00           C+0
CONECT    2    3                                                            
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   19                                                            
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   35                                                            
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0   90    0
END

COMPND    HMDB0303189
HETATM    1  C1  UNL     1      -6.598   1.361   1.091  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.674   0.208   0.891  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.372   0.598   0.209  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.554  -0.666   0.081  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.216  -0.413  -0.591  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.520  -1.751  -0.648  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.190  -1.628  -1.306  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.680  -0.672  -0.529  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.038  -0.574  -1.211  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.903   0.402  -0.404  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.264   0.537  -1.039  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.125   1.489  -0.265  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.329   1.011   1.164  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.990  -0.317   1.192  1.00  0.00           C  
HETATM   15  O1  UNL     1       5.312  -1.353   0.980  1.00  0.00           O  
HETATM   16  O2  UNL     1       7.350  -0.459   1.447  1.00  0.00           O1-
HETATM   17  C15 UNL     1      -4.498   0.250   2.142  1.00  0.00           C  
HETATM   18  C16 UNL     1      -5.335  -0.054   0.934  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.867  -1.235   0.158  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.478  -1.120  -0.378  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.276   0.028  -1.310  1.00  0.00           C  
HETATM   22  C20 UNL     1      -1.868   0.113  -1.834  1.00  0.00           C  
HETATM   23  C21 UNL     1      -0.828   0.288  -0.755  1.00  0.00           C  
HETATM   24  C22 UNL     1       0.548   0.362  -1.383  1.00  0.00           C  
HETATM   25  C23 UNL     1       1.624   0.539  -0.315  1.00  0.00           C  
HETATM   26  C24 UNL     1       2.933   0.595  -1.056  1.00  0.00           C  
HETATM   27  C25 UNL     1       4.137   0.780  -0.196  1.00  0.00           C  
HETATM   28  C26 UNL     1       4.261  -0.347   0.774  1.00  0.00           C  
HETATM   29  C27 UNL     1       5.474  -0.202   1.649  1.00  0.00           C  
HETATM   30  C28 UNL     1       6.712  -0.215   0.873  1.00  0.00           C  
HETATM   31  O3  UNL     1       7.841   0.057   1.380  1.00  0.00           O  
HETATM   32  O4  UNL     1       6.710  -0.531  -0.468  1.00  0.00           O1-
HETATM   33  C29 UNL     1      -5.327   1.595   0.069  1.00  0.00           C  
HETATM   34  C30 UNL     1      -4.867   0.172  -0.191  1.00  0.00           C  
HETATM   35  C31 UNL     1      -3.733   0.226  -1.168  1.00  0.00           C  
HETATM   36  C32 UNL     1      -3.181  -1.134  -1.511  1.00  0.00           C  
HETATM   37  C33 UNL     1      -2.653  -1.874  -0.327  1.00  0.00           C  
HETATM   38  C34 UNL     1      -1.539  -1.112   0.351  1.00  0.00           C  
HETATM   39  C35 UNL     1      -0.418  -0.903  -0.601  1.00  0.00           C  
HETATM   40  C36 UNL     1       0.767  -0.138  -0.006  1.00  0.00           C  
HETATM   41  C37 UNL     1       1.363  -0.836   1.153  1.00  0.00           C  
HETATM   42  C38 UNL     1       2.512  -0.141   1.744  1.00  0.00           C  
HETATM   43  C39 UNL     1       3.798   0.027   1.082  1.00  0.00           C  
HETATM   44  C40 UNL     1       3.835   0.709  -0.212  1.00  0.00           C  
HETATM   45  C41 UNL     1       5.266   0.918  -0.727  1.00  0.00           C  
HETATM   46  C42 UNL     1       6.078   1.725   0.180  1.00  0.00           C  
HETATM   47  O5  UNL     1       5.918   2.974   0.151  1.00  0.00           O  
HETATM   48  O6  UNL     1       7.019   1.247   1.079  1.00  0.00           O1-
HETATM   49 AL1  UNL     1       0.000   0.000   0.000  1.00  0.00          AL3+
HETATM   50  H1  UNL     1      -6.453   2.106   0.293  1.00  0.00           H  
HETATM   51  H2  UNL     1      -6.290   1.870   2.049  1.00  0.00           H  
HETATM   52  H3  UNL     1      -7.639   1.007   1.156  1.00  0.00           H  
HETATM   53  H4  UNL     1      -5.415  -0.277   1.874  1.00  0.00           H  
HETATM   54  H5  UNL     1      -6.156  -0.611   0.291  1.00  0.00           H  
HETATM   55  H6  UNL     1      -3.875   1.335   0.887  1.00  0.00           H  
HETATM   56  H7  UNL     1      -4.585   1.009  -0.777  1.00  0.00           H  
HETATM   57  H8  UNL     1      -3.349  -1.125   1.059  1.00  0.00           H  
HETATM   58  H9  UNL     1      -4.127  -1.342  -0.606  1.00  0.00           H  
HETATM   59  H10 UNL     1      -2.313   0.030  -1.589  1.00  0.00           H  
HETATM   60  H11 UNL     1      -1.650   0.288   0.071  1.00  0.00           H  
HETATM   61  H12 UNL     1      -2.212  -2.432  -1.210  1.00  0.00           H  
HETATM   62  H13 UNL     1      -1.429  -2.095   0.413  1.00  0.00           H  
HETATM   63  H14 UNL     1       0.315  -2.608  -1.429  1.00  0.00           H  
HETATM   64  H15 UNL     1      -0.371  -1.152  -2.314  1.00  0.00           H  
HETATM   65  H16 UNL     1       0.762  -1.038   0.501  1.00  0.00           H  
HETATM   66  H17 UNL     1       0.238   0.348  -0.579  1.00  0.00           H  
HETATM   67  H18 UNL     1       1.891  -0.235  -2.250  1.00  0.00           H  
HETATM   68  H19 UNL     1       2.483  -1.575  -1.219  1.00  0.00           H  
HETATM   69  H20 UNL     1       2.414   1.394  -0.375  1.00  0.00           H  
HETATM   70  H21 UNL     1       2.960   0.012   0.617  1.00  0.00           H  
HETATM   71  H22 UNL     1       4.112   0.910  -2.070  1.00  0.00           H  
HETATM   72  H23 UNL     1       4.709  -0.474  -1.097  1.00  0.00           H  
HETATM   73  H24 UNL     1       6.124   1.600  -0.719  1.00  0.00           H  
HETATM   74  H25 UNL     1       4.663   2.496  -0.280  1.00  0.00           H  
HETATM   75  H26 UNL     1       4.359   1.028   1.684  1.00  0.00           H  
HETATM   76  H27 UNL     1       5.971   1.759   1.715  1.00  0.00           H  
HETATM   77  H28 UNL     1      -5.128   0.621   3.003  1.00  0.00           H  
HETATM   78  H29 UNL     1      -3.926  -0.597   2.515  1.00  0.00           H  
HETATM   79  H30 UNL     1      -3.857   1.134   1.880  1.00  0.00           H  
HETATM   80  H31 UNL     1      -5.466   0.840   0.273  1.00  0.00           H  
HETATM   81  H32 UNL     1      -6.366  -0.286   1.302  1.00  0.00           H  
HETATM   82  H33 UNL     1      -5.602  -1.401  -0.675  1.00  0.00           H  
HETATM   83  H34 UNL     1      -4.939  -2.136   0.800  1.00  0.00           H  
HETATM   84  H35 UNL     1      -2.759  -1.131   0.455  1.00  0.00           H  
HETATM   85  H36 UNL     1      -3.281  -2.058  -0.968  1.00  0.00           H  
HETATM   86  H37 UNL     1      -3.461   0.986  -0.747  1.00  0.00           H  
HETATM   87  H38 UNL     1      -3.944  -0.061  -2.176  1.00  0.00           H  
HETATM   88  H39 UNL     1      -1.835   1.031  -2.486  1.00  0.00           H  
HETATM   89  H40 UNL     1      -1.602  -0.728  -2.499  1.00  0.00           H  
HETATM   90  H41 UNL     1      -0.997   1.277  -0.249  1.00  0.00           H  
HETATM   91  H42 UNL     1      -0.880  -0.490   0.025  1.00  0.00           H  
HETATM   92  H43 UNL     1       0.641   1.203  -2.074  1.00  0.00           H  
HETATM   93  H44 UNL     1       0.756  -0.575  -1.925  1.00  0.00           H  
HETATM   94  H45 UNL     1       1.612  -0.322   0.382  1.00  0.00           H  
HETATM   95  H46 UNL     1       1.494   1.491   0.233  1.00  0.00           H  
HETATM   96  H47 UNL     1       3.032  -0.301  -1.702  1.00  0.00           H  
HETATM   97  H48 UNL     1       2.881   1.457  -1.783  1.00  0.00           H  
HETATM   98  H49 UNL     1       5.000   0.905  -0.882  1.00  0.00           H  
HETATM   99  H50 UNL     1       4.043   1.769   0.331  1.00  0.00           H  
HETATM  100  H51 UNL     1       4.317  -1.313   0.220  1.00  0.00           H  
HETATM  101  H52 UNL     1       3.324  -0.340   1.397  1.00  0.00           H  
HETATM  102  H53 UNL     1       5.420   0.738   2.240  1.00  0.00           H  
HETATM  103  H54 UNL     1       5.432  -1.025   2.399  1.00  0.00           H  
HETATM  104  H55 UNL     1      -6.400   1.742  -0.236  1.00  0.00           H  
HETATM  105  H56 UNL     1      -5.226   1.864   1.144  1.00  0.00           H  
HETATM  106  H57 UNL     1      -4.727   2.331  -0.507  1.00  0.00           H  
HETATM  107  H58 UNL     1      -4.598  -0.356   0.748  1.00  0.00           H  
HETATM  108  H59 UNL     1      -5.730  -0.379  -0.613  1.00  0.00           H  
HETATM  109  H60 UNL     1      -4.128   0.650  -2.131  1.00  0.00           H  
HETATM  110  H61 UNL     1      -2.901   0.865  -0.835  1.00  0.00           H  
HETATM  111  H62 UNL     1      -2.406  -1.005  -2.290  1.00  0.00           H  
HETATM  112  H63 UNL     1      -4.011  -1.705  -2.007  1.00  0.00           H  
HETATM  113  H64 UNL     1      -2.186  -2.824  -0.723  1.00  0.00           H  
HETATM  114  H65 UNL     1      -3.413  -2.093   0.432  1.00  0.00           H  
HETATM  115  H66 UNL     1      -1.993  -0.132   0.684  1.00  0.00           H  
HETATM  116  H67 UNL     1      -1.241  -1.606   1.308  1.00  0.00           H  
HETATM  117  H68 UNL     1      -0.068  -1.850  -1.000  1.00  0.00           H  
HETATM  118  H69 UNL     1      -0.787  -0.212  -1.416  1.00  0.00           H  
HETATM  119  H70 UNL     1       0.295   0.812   0.447  1.00  0.00           H  
HETATM  120  H71 UNL     1       1.367   0.224  -0.808  1.00  0.00           H  
HETATM  121  H72 UNL     1       1.570  -1.927   0.941  1.00  0.00           H  
HETATM  122  H73 UNL     1       0.527  -0.932   1.933  1.00  0.00           H  
HETATM  123  H74 UNL     1       2.734  -0.670   2.755  1.00  0.00           H  
HETATM  124  H75 UNL     1       2.182   0.886   2.168  1.00  0.00           H  
HETATM  125  H76 UNL     1       4.285  -1.000   1.047  1.00  0.00           H  
HETATM  126  H77 UNL     1       4.441   0.661   1.800  1.00  0.00           H  
HETATM  127  H78 UNL     1       3.441   0.015  -1.035  1.00  0.00           H  
HETATM  128  H79 UNL     1       3.232   1.609  -0.237  1.00  0.00           H  
HETATM  129  H80 UNL     1       5.744  -0.057  -0.941  1.00  0.00           H  
HETATM  130  H81 UNL     1       5.158   1.450  -1.694  1.00  0.00           H  
CONECT    1    2   50   51   52
CONECT    2    3   53   54
CONECT    3    4   55   56
CONECT    4    5   57   58
CONECT    5    6   59   60
CONECT    6    7   61   62
CONECT    7    8   63   64
CONECT    8    9   65   66
CONECT    9   10   67   68
CONECT   10   11   69   70
CONECT   11   12   71   72
CONECT   12   13   73   74
CONECT   13   14   75   76
CONECT   14   15   15   16
CONECT   17   18   77   78   79
CONECT   18   19   80   81
CONECT   19   20   82   83
CONECT   20   21   84   85
CONECT   21   22   86   87
CONECT   22   23   88   89
CONECT   23   24   90   91
CONECT   24   25   92   93
CONECT   25   26   94   95
CONECT   26   27   96   97
CONECT   27   28   98   99
CONECT   28   29  100  101
CONECT   29   30  102  103
CONECT   30   31   31   32
CONECT   33   34  104  105  106
CONECT   34   35  107  108
CONECT   35   36  109  110
CONECT   36   37  111  112
CONECT   37   38  113  114
CONECT   38   39  115  116
CONECT   39   40  117  118
CONECT   40   41  119  120
CONECT   41   42  121  122
CONECT   42   43  123  124
CONECT   43   44  125  126
CONECT   44   45  127  128
CONECT   45   46  129  130
CONECT   46   47   47   48
END

HMDB0303189
     RDKit          3D
Aluminum myristate
130126  0  0  0  0  0  0  0  0999 V2000
   -6.5985    1.3613    1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6742    0.2080    0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3725    0.5982    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5543   -0.6663    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2163   -0.4131   -0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202   -1.7506   -0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1902   -1.6284   -1.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6801   -0.6722   -0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0384   -0.5740   -1.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9029    0.4021   -0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2640    0.5365   -1.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1246    1.4893   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3287    1.0108    1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9900   -0.3173    1.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3118   -1.3526    0.9797 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3499   -0.4587    1.4466 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.4980    0.2499    2.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3350   -0.0542    0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8673   -1.2347    0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4778   -1.1204   -0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2762    0.0284   -1.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8684    0.1132   -1.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282    0.2884   -0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5480    0.3618   -1.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6236    0.5391   -0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9332    0.5947   -1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1371    0.7803   -0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2608   -0.3474    0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4739   -0.2022    1.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7123   -0.2148    0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8410    0.0571    1.3798 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7100   -0.5306   -0.4679 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.3265    1.5949    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8671    0.1721   -0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7326    0.2261   -1.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1810   -1.1342   -1.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6532   -1.8737   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390   -1.1118    0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4177   -0.9026   -0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7666   -0.1379   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3631   -0.8362    1.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121   -0.1406    1.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7982    0.0269    1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8349    0.7093   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655    0.9183   -0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    1.7251    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9183    2.9739    0.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0187    1.2473    1.0790 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Al  0  0  0  0  0 15  0  0  0  0  0  0
   -6.4526    2.1064    0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2896    1.8698    2.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6387    1.0071    1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4150   -0.2767    1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1559   -0.6112    0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8745    1.3353    0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5853    1.0090   -0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490   -1.1252    1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1271   -1.3422   -0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3126    0.0296   -1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6496    0.2883    0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2118   -2.4324   -1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295   -2.0950    0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149   -2.6082   -1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714   -1.1518   -2.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -1.0383    0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2378    0.3475   -0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8909   -0.2346   -2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828   -1.5747   -1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144    1.3941   -0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596    0.0119    0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1115    0.9096   -2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7087   -0.4736   -1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1240    1.5995   -0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6625    2.4955   -0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3587    1.0282    1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9708    1.7591    1.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1277    0.6215    3.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9260   -0.5967    2.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8569    1.1344    1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4656    0.8402    0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3660   -0.2857    1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6020   -1.4012   -0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9386   -2.1362    0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7589   -1.1307    0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2812   -2.0576   -0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4607    0.9856   -0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9444   -0.0608   -2.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    1.0314   -2.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6019   -0.7280   -2.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966    1.2766   -0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8805   -0.4896    0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.2030   -2.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7556   -0.5751   -1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -0.3218    0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4936    1.4915    0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0322   -0.3014   -1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8806    1.4571   -1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005    0.9049   -0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0434    1.7691    0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3170   -1.3126    0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3245   -0.3400    1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4204    0.7383    2.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4320   -1.0248    2.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3999    1.7416   -0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2257    1.8638    1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7270    2.3313   -0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5985   -0.3563    0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7298   -0.3792   -0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1280    0.6499   -2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008    0.8652   -0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4063   -1.0051   -2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0112   -1.7054   -2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1864   -2.8242   -0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4126   -2.0934    0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9935   -0.1320    0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412   -1.6057    1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677   -1.8503   -1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7872   -0.2120   -1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2951    0.8120    0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3671    0.2245   -0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704   -1.9267    0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5272   -0.9318    1.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7339   -0.6702    2.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821    0.8860    2.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851   -1.0000    1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4411    0.6612    1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4405    0.0148   -1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2325    1.6086   -0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7440   -0.0572   -0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1583    1.4504   -1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  2 54  1  0
  3 55  1  0
  3 56  1  0
  4 57  1  0
  4 58  1  0
  5 59  1  0
  5 60  1  0
  6 61  1  0
  6 62  1  0
  7 63  1  0
  7 64  1  0
  8 65  1  0
  8 66  1  0
  9 67  1  0
  9 68  1  0
 10 69  1  0
 10 70  1  0
 11 71  1  0
 11 72  1  0
 12 73  1  0
 12 74  1  0
 13 75  1  0
 13 76  1  0
 17 77  1  0
 17 78  1  0
 17 79  1  0
 18 80  1  0
 18 81  1  0
 19 82  1  0
 19 83  1  0
 20 84  1  0
 20 85  1  0
 21 86  1  0
 21 87  1  0
 22 88  1  0
 22 89  1  0
 23 90  1  0
 23 91  1  0
 24 92  1  0
 24 93  1  0
 25 94  1  0
 25 95  1  0
 26 96  1  0
 26 97  1  0
 27 98  1  0
 27 99  1  0
 28100  1  0
 28101  1  0
 29102  1  0
 29103  1  0
 33104  1  0
 33105  1  0
 33106  1  0
 34107  1  0
 34108  1  0
 35109  1  0
 35110  1  0
 36111  1  0
 36112  1  0
 37113  1  0
 37114  1  0
 38115  1  0
 38116  1  0
 39117  1  0
 39118  1  0
 40119  1  0
 40120  1  0
 41121  1  0
 41122  1  0
 42123  1  0
 42124  1  0
 43125  1  0
 43126  1  0
 44127  1  0
 44128  1  0
 45129  1  0
 45130  1  0
M  CHG  4  16  -1  32  -1  48  -1  49   3
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Aluminium(3+) ion tritetradecanoic acid	Generator
Aluminum myristic acid	Generator

Chemical Formula

C₄₂H₈₁AlO₆

Average Molecular Weight

709.0705

Monoisotopic Molecular Weight

708.584853765

IUPAC Name

aluminium(3+) ion tritetradecanoate

Traditional Name

aluminium(3+) ion trimyristate

CAS Registry Number

Not Available

SMILES

[Al+3].CCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCC([O-])=O

InChI Identifier

InChI=1S/3C14H28O2.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;/h3*2-13H2,1H3,(H,15,16);/q;;;+3/p-3

InChI Key

HSMXEPWDIJUMSS-UHFFFAOYSA-K

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Straight chain fatty acid
Carboxylic acid salt
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic aluminium salt
Organic salt
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	10.55	ALOGPS
logP	5.37	ChemAxon
logS	-7.8	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.13 Å²	ChemAxon
Rotatable Bond Count	36	ChemAxon
Refractivity	78.72 m³·mol⁻¹	ChemAxon
Polarizability	29.62 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	299.81	32859911
AllCCS	[M+H-H2O]+	299.515	32859911
AllCCS	[M+Na]+	300.115	32859911
AllCCS	[M+NH4]+	300.052	32859911
AllCCS	[M-H]-	224.862	32859911
AllCCS	[M+Na-2H]-	230.849	32859911
AllCCS	[M+HCOO]-	237.508	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aluminum myristate 10V, Positive-QTOF	splash10-03di-0000000900-1eb9afd26105e7329201	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aluminum myristate 20V, Positive-QTOF	splash10-03di-0000000900-1eb9afd26105e7329201	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aluminum myristate 40V, Positive-QTOF	splash10-03di-0000000900-1eb9afd26105e7329201	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aluminum myristate 10V, Negative-QTOF	splash10-03di-0000000900-3f42717b31e417d00924	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aluminum myristate 20V, Negative-QTOF	splash10-03di-0000000900-3f42717b31e417d00924	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aluminum myristate 40V, Negative-QTOF	splash10-03di-0000000900-3f42717b31e417d00924	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008926

KNApSAcK ID

Not Available

Chemspider ID

55259

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Aluminum myristate (HMDB0303189)

MOL for HMDB0303189 (Aluminum myristate)

3D MOL for HMDB0303189 (Aluminum myristate)

3D SDF for HMDB0303189 (Aluminum myristate)

3D-SDF for HMDB0303189 (Aluminum myristate)

PDB for HMDB0303189 (Aluminum myristate)

3D PDB for HMDB0303189 (Aluminum myristate)

SMILES for HMDB0303189 (Aluminum myristate)

INCHI for HMDB0303189 (Aluminum myristate)

Structure for HMDB0303189 (Aluminum myristate)

3D Structure for HMDB0303189 (Aluminum myristate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra